Enabling Accurate and Large-Scale Explicitly Correlated CCSD(T) Computations via a Reduced-Cost and Parallel Implementation.

ABSTRACT: Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller-Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on extended molecular systems are reported. A hybrid Open Multi-Processing (OpenMP)/Message Passing Interface (MPI) parallel approach is used to distribute the computational load among processor cores and compute nodes. The intermediates at both the MP2 and the CCSD(T) levels are expressed in a density fitting formalism, using only three-index quantities to decrease the amount of data to be stored and communicated. To further reduce compute time, the frozen natural orbital, the natural auxiliary function, and the natural auxiliary basis schemes are implemented in a hybrid parallel manner. The combi

SUBMITTER: Ladoczki B 

PROVIDER: S-EPMC11912216 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature